Topology of electron density of cadmium telluride determined from relief and contour plots

A. P. Othman, G. A. Gopir

Research output: Contribution to journalArticle

Abstract

The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ? of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character.

Original languageEnglish
Pages (from-to)955-959
Number of pages5
JournalSains Malaysiana
Volume42
Issue number7
Publication statusPublished - Jul 2013

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Carrier concentration
Topology
Quantum chemistry
Electronic density of states
Molecules
Covalent bonds
Electrons
Quantum theory
Molecular structure
Density functional theory
Semiconductor materials
Atoms
cadmium telluride

Keywords

  • Bonding
  • DFT
  • Electron density
  • Molecular structure
  • Topology

ASJC Scopus subject areas

  • General

Cite this

Topology of electron density of cadmium telluride determined from relief and contour plots. / Othman, A. P.; Gopir, G. A.

In: Sains Malaysiana, Vol. 42, No. 7, 07.2013, p. 955-959.

Research output: Contribution to journalArticle

Othman, A. P. ; Gopir, G. A. / Topology of electron density of cadmium telluride determined from relief and contour plots. In: Sains Malaysiana. 2013 ; Vol. 42, No. 7. pp. 955-959.
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